2-Hexadecanone, 16-phenyl-
CNP0243428.0 · C22H36O · View on COCONUT ↗
Identifiers
| Name | 2-Hexadecanone, 16-phenyl- |
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| IUPAC Name | 16-phenylhexadecan-2-one |
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| COCONUT ID | CNP0243428.0 |
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| CAS | 828263-43-0 |
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| InChIKey | NWTRBPHNLLSBBD-UHFFFAOYSA-N |
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| InChI | InChI=1S/C22H36O/c1-21(23)17-13-10-8-6-4-2-3-5-7-9-11-14-18-22-19-15-12-16-20-22/h12,15-16,19-20H,2-11,13-14,17-18H2,1H3 |
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| SMILES | CC(=O)CCCCCCCCCCCCCCC1=CC=CC=C1 |
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Properties
| Molecular Formula | C22H36O |
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| Molecular Weight | 316.53 |
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| Exact Mass | 316.27662 |
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| Log P (ALogP) | 6.89 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 15 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.32 |
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| NP-likeness | 0.21 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | Aromatic polyketides |
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| NP Class | Catechols with side chains |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzene and substituted derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
